N-(3,4-difluorophenyl)-N-(methylsulfonyl)glycine , CAS No.915894-70-1

CAS: 915894-70-1 Cat. No.: N967489 PubChem CID: 6463800

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)N(CC(=O)O)C1=CC(=C(C=C1)F)F
• IUPAC Name: 2-(3,4-difluoro-N-methylsulfonylanilino)acetic acid
• InChIKey: PUPFOFVEDYXLAL-UHFFFAOYSA-N
• INCHI: 1S/C9H9F2NO4S/c1-17(15,16)12(5-9(13)14)6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H,13,14)
• Isómeros SMILES: CS(=O)(=O)N(CC(=O)O)C1=CC(=C(C=C1)F)F
• PubChem CID: 6463800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Alpha amino acids and derivatives Fluorobenzenes Organosulfonamides Organic sulfonamides Aryl fluorides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Sulfanilide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organosulfonic acid amide - Organic sulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organohalogen compound - Organic oxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 265.240 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 265.022 Da
• Monoisotopic Mass: 265.022 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 381.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1